(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C21H15Cl3O3S2 — CID 52943023

IUPAC(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C21H15Cl3O3S2/c1-13-2-9-18(28-13)11-20(21(25)14-3-6-16(22)7-4-14)29(26,27)12-15-5-8-17(23)10-19(15)24/h2-11H,12H2,1H3/b20-11+
InChIKeyLZCBNBIGIVFVSS-RGVLZGJSSA-N
MW485.84 g/mol
LogP6.86
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52943023) has the molecular formula C21H15Cl3O3S2 and a molecular weight of 485.84 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52943023
Molecular FormulaC21H15Cl3O3S2
Molecular Weight485.84 g/mol
Exact Mass483.95
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C21H15Cl3O3S2/c1-13-2-9-18(28-13)11-20(21(25)14-3-6-16(22)7-4-14)29(26,27)12-15-5-8-17(23)10-19(15)24/h2-11H,12H2,1H3/b20-11+
InChIKeyLZCBNBIGIVFVSS-RGVLZGJSSA-N
XLogP6.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 52943023) is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is LZCBNBIGIVFVSS-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H15Cl3O3S2/c1-13-2-9-18(28-13)11-20(21(25)14-3-6-16(22)7-4-14)29(26,27)12-15-5-8-17(23)10-19(15)24/h2-11H,12H2,1H3/b20-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 485.84 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).